This is somehow the real-life version of huge force applied on an object https://www.youtube.com/watch?v=pP88-4AIb1c After first step, your system is in a weird configuration that the chosen algorithm can't solve.
Duy Le (UCF) On Fri, Jul 10, 2020 at 2:38 PM Coralie Khabbaz <[email protected]> wrote: > Also, when I performed the first relaxation, the first scf step converged > so then I stopped it, took the new atomic positions I got and redid a > relaxation calculation. Again, my first step converged but the second > didn't. I don't understand why the first step converges even with the new > positions but it didn't converge the first time (at the second step). > > On Fri, 10 Jul 2020 at 14:17, Coralie Khabbaz <[email protected]> > wrote: > >> I don't see why I need to change my structure entirely, as I already >> performed relaxation calculations and they worked. All my scf calculations >> also worked. Is there something else you can think of? Thank you! >> >> On Fri, 10 Jul 2020 at 14:09, Duy Le <[email protected]> wrote: >> >>> Unit should be Ry/au. Try to remake your structure with reasonable bond >>> length and angle so force can be reduced to as small as possible (less than >>> 1Ry/au) >>> >>> Duy Le >>> (UCF) >>> >>> On Fri, Jul 10, 2020 at 2:02 PM Coralie Khabbaz < >>> [email protected]> wrote: >>> >>>> My force is around -18900 Ry. Do you think it's reasonable? Thank you! >>>> >>>> On Fri, 10 Jul 2020 at 14:00, Duy Le <[email protected]> wrote: >>>> >>>>> Meaning not too large. Large forces would lead to bad relaxation to >>>>> unrealistic structure that cause convergence problems >>>>> >>>>> Duy Le >>>>> (UCF) >>>>> >>>>> On Fri, Jul 10, 2020 at 1:13 PM Coralie Khabbaz < >>>>> [email protected]> wrote: >>>>> >>>>>> Hello Duy Le, >>>>>> >>>>>> Thank you so much for your answer. What do you mean by reasonable >>>>>> forces? I have performed several scf calculations before and I get energy >>>>>> values that are consistent. >>>>>> >>>>>> On Fri, 10 Jul 2020 at 13:08, Duy Le <[email protected]> wrote: >>>>>> >>>>>>> It could be because of non-realistic structure as a result of >>>>>>> relaxation. Please check the force in previously converged scf to see if >>>>>>> they are reasonable. If not you may need to remake the starting >>>>>>> structure >>>>>>> so it has reasonable forces. >>>>>>> >>>>>>> Duy Le >>>>>>> (UCF) >>>>>>> >>>>>>> On Fri, Jul 10, 2020 at 12:53 PM Coralie Khabbaz < >>>>>>> [email protected]> wrote: >>>>>>> >>>>>>>> Also, when I perform scf calculation (and not relaxation), my >>>>>>>> energy value converges!! >>>>>>>> >>>>>>>> On Fri, 10 Jul 2020 at 12:30, Coralie Khabbaz < >>>>>>>> [email protected]> wrote: >>>>>>>> >>>>>>>>> Hello, >>>>>>>>> >>>>>>>>> I am performing a relaxation calculation on my Tungsten nitride >>>>>>>>> (WN) slab with a methane molecule adsorbed on its surface. My first >>>>>>>>> scf >>>>>>>>> calculations always converges, but all the other scf calculations keep >>>>>>>>> oscillating a little bit, like this: >>>>>>>>> >>>>>>>>> iteration #107 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.2 >>>>>>>>> >>>>>>>>> negative rho (up, down): 1.877E+02 1.832E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 6820.6 secs >>>>>>>>> >>>>>>>>> total energy = -22310.34633946 Ry >>>>>>>>> Harris-Foulkes estimate = -22286.51427887 Ry >>>>>>>>> estimated scf accuracy < 36291.44935321 Ry >>>>>>>>> >>>>>>>>> total magnetization = 0.88 Bohr mag/cell >>>>>>>>> absolute magnetization = 13.09 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #108 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 2.0 >>>>>>>>> >>>>>>>>> negative rho (up, down): 1.828E+02 1.844E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 6849.8 secs >>>>>>>>> >>>>>>>>> total energy = -22482.46538384 Ry >>>>>>>>> Harris-Foulkes estimate = -22312.40216721 Ry >>>>>>>>> estimated scf accuracy < 36350.61037433 Ry >>>>>>>>> >>>>>>>>> total magnetization = 0.84 Bohr mag/cell >>>>>>>>> absolute magnetization = 11.93 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #109 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0 >>>>>>>>> >>>>>>>>> negative rho (up, down): 1.848E+02 1.794E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 6888.4 secs >>>>>>>>> >>>>>>>>> total energy = -22531.89474337 Ry >>>>>>>>> Harris-Foulkes estimate = -22546.66368909 Ry >>>>>>>>> estimated scf accuracy < 34615.41965371 Ry >>>>>>>>> >>>>>>>>> total magnetization = 0.49 Bohr mag/cell >>>>>>>>> absolute magnetization = 8.33 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #110 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.5 >>>>>>>>> >>>>>>>>> negative rho (up, down): 1.882E+02 1.776E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 6947.2 secs >>>>>>>>> >>>>>>>>> total energy = -22697.64012878 Ry >>>>>>>>> Harris-Foulkes estimate = -22561.26019900 Ry >>>>>>>>> estimated scf accuracy < 35110.57986884 Ry >>>>>>>>> >>>>>>>>> total magnetization = 1.02 Bohr mag/cell >>>>>>>>> absolute magnetization = 8.80 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #111 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0 >>>>>>>>> >>>>>>>>> negative rho (up, down): 1.953E+02 1.846E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 6984.5 secs >>>>>>>>> >>>>>>>>> total energy = -22595.85493501 Ry >>>>>>>>> Harris-Foulkes estimate = -22716.54469069 Ry >>>>>>>>> estimated scf accuracy < 35636.87841917 Ry >>>>>>>>> >>>>>>>>> total magnetization = 1.33 Bohr mag/cell >>>>>>>>> absolute magnetization = 11.84 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #112 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0 >>>>>>>>> >>>>>>>>> negative rho (up, down): 2.248E+02 1.996E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 7023.3 secs >>>>>>>>> >>>>>>>>> total energy = -22958.24642440 Ry >>>>>>>>> Harris-Foulkes estimate = -22626.00971729 Ry >>>>>>>>> estimated scf accuracy < 38324.66640261 Ry >>>>>>>>> >>>>>>>>> total magnetization = 1.31 Bohr mag/cell >>>>>>>>> absolute magnetization = 10.12 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #113 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.0 >>>>>>>>> >>>>>>>>> negative rho (up, down): 2.614E+02 2.124E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 7070.7 secs >>>>>>>>> >>>>>>>>> total energy = -23388.04862201 Ry >>>>>>>>> Harris-Foulkes estimate = -23409.72136428 Ry >>>>>>>>> estimated scf accuracy < 40154.38739523 Ry >>>>>>>>> >>>>>>>>> total magnetization = 1.90 Bohr mag/cell >>>>>>>>> absolute magnetization = 15.87 Bohr mag/cell >>>>>>>>> >>>>>>>>> iteration #114 ecut= 50.39 Ry beta=0.10 >>>>>>>>> Davidson diagonalization with overlap >>>>>>>>> ethr = 1.00E-02, avg # of iterations = 3.5 >>>>>>>>> >>>>>>>>> negative rho (up, down): 2.824E+02 2.176E+02 >>>>>>>>> >>>>>>>>> total cpu time spent up to now is 7120.5 secs >>>>>>>>> >>>>>>>>> total energy = -23737.17074269 Ry >>>>>>>>> Harris-Foulkes estimate = -23665.30705552 Ry >>>>>>>>> estimated scf accuracy < 35266.44456712 Ry >>>>>>>>> >>>>>>>>> total magnetization = 2.56 Bohr mag/cell >>>>>>>>> absolute magnetization = 16.20 Bohr mag/cell >>>>>>>>> >>>>>>>>> *How can I make my scf calculation converge?* >>>>>>>>> >>>>>>>>> This is my *input* file: >>>>>>>>> >>>>>>>>> &CONTROL >>>>>>>>> calculation = "relax" >>>>>>>>> forc_conv_thr = 1.00000e-03 >>>>>>>>> max_seconds = 4.32000e+05 >>>>>>>>> nstep = 300 >>>>>>>>> pseudo_dir = >>>>>>>>> "/home/coralee/projects/def-jkopysci/coralee/.pseudopot" >>>>>>>>> / >>>>>>>>> >>>>>>>>> &SYSTEM >>>>>>>>> a = 8.32716e+00 >>>>>>>>> angle1(1) = 0.00000e+00 >>>>>>>>> angle1(2) = 0.00000e+00 >>>>>>>>> angle2(1) = 0.00000e+00 >>>>>>>>> angle2(2) = 0.00000e+00 >>>>>>>>> b = 8.98689e+00 >>>>>>>>> c = 2.52767e+01 >>>>>>>>> cosab = 6.12323e-17 >>>>>>>>> cosac = 6.12323e-17 >>>>>>>>> cosbc = -1.85547e-01 >>>>>>>>> degauss = 2.00000e-02 >>>>>>>>> ecutrho = 4.75221e+02 >>>>>>>>> ecutwfc = 5.03902e+01 >>>>>>>>> ibrav = 12 >>>>>>>>> nat = 53 >>>>>>>>> nbnd = 480 >>>>>>>>> nspin = 2 >>>>>>>>> ntyp = 4 >>>>>>>>> occupations = "smearing" >>>>>>>>> smearing = "gaussian" >>>>>>>>> starting_magnetization(1) = 2.00000e-01 >>>>>>>>> starting_magnetization(2) = 2.00000e-01 >>>>>>>>> / >>>>>>>>> >>>>>>>>> &ELECTRONS >>>>>>>>> conv_thr = 1.00000e-05 >>>>>>>>> diagonalization = "david" >>>>>>>>> electron_maxstep = 500 >>>>>>>>> mixing_beta = 1.00000e-01 >>>>>>>>> mixing_mode = "local-TF" >>>>>>>>> startingpot = "atomic" >>>>>>>>> startingwfc = "atomic+random" >>>>>>>>> / >>>>>>>>> >>>>>>>>> &IONS >>>>>>>>> ion_dynamics = "bfgs" >>>>>>>>> / >>>>>>>>> >>>>>>>>> &CELL >>>>>>>>> / >>>>>>>>> >>>>>>>>> K_POINTS {automatic} >>>>>>>>> 2 2 1 0 0 0 >>>>>>>>> >>>>>>>>> ATOMIC_SPECIES >>>>>>>>> N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF >>>>>>>>> W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF >>>>>>>>> C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF >>>>>>>>> H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF >>>>>>>>> >>>>>>>>> ATOMIC_POSITIONS {angstrom} >>>>>>>>> N 3.203704 2.747410 14.771098 >>>>>>>>> N 7.372735 2.759212 14.776453 >>>>>>>>> N 3.208642 -1.731177 14.774215 >>>>>>>>> N 7.371486 -1.734287 14.777353 >>>>>>>>> W 3.214859 4.922015 14.312292 >>>>>>>>> W 7.369397 4.914334 14.580589 >>>>>>>>> W 3.207301 0.425737 14.576255 >>>>>>>>> W 7.371014 0.424829 14.576439 >>>>>>>>> N 1.113188 5.239676 14.637084 >>>>>>>>> N 5.300454 5.246400 14.637081 >>>>>>>>> N 1.125960 0.744616 14.647342 >>>>>>>>> N 5.289215 0.745329 14.647446 >>>>>>>>> W 1.122438 3.033042 14.425674 >>>>>>>>> W 5.295367 3.033769 14.426077 >>>>>>>>> W 1.124035 -1.452510 14.426388 >>>>>>>>> W 5.289229 -1.455341 14.427007 >>>>>>>>> N 3.210511 5.196004 12.452975 >>>>>>>>> N 7.370831 5.189844 12.478804 >>>>>>>>> N 3.207641 0.696907 12.479359 >>>>>>>>> N 7.371300 0.696480 12.479853 >>>>>>>>> W 3.206497 3.070844 12.536437 >>>>>>>>> W 7.370775 3.078954 12.541331 >>>>>>>>> W 3.207829 -1.415777 12.539146 >>>>>>>>> W 7.371280 -1.416331 12.539239 >>>>>>>>> N 1.125925 3.569153 12.369437 >>>>>>>>> N 5.289946 3.569319 12.367599 >>>>>>>>> N 1.125855 -0.924614 12.368587 >>>>>>>>> N 5.289457 -0.924540 12.368612 >>>>>>>>> W 1.125854 5.677831 12.169785 >>>>>>>>> W 5.290755 5.676885 12.165625 >>>>>>>>> W 1.126115 1.184835 12.168057 >>>>>>>>> W 5.289247 1.185090 12.168067 >>>>>>>>> N 3.207882 3.506729 10.422372 0 0 0 >>>>>>>>> N 7.371462 3.506729 10.422372 0 0 0 >>>>>>>>> N 3.207882 -0.986715 10.422372 0 0 0 >>>>>>>>> N 7.371462 -0.986715 10.422372 0 0 0 >>>>>>>>> W 3.207882 5.716584 10.333236 0 0 0 >>>>>>>>> W 7.371462 5.716584 10.333236 0 0 0 >>>>>>>>> W 3.207882 1.223140 10.333236 0 0 0 >>>>>>>>> W 7.371462 1.223140 10.333236 0 0 0 >>>>>>>>> N 1.126093 6.199382 10.052766 0 0 0 >>>>>>>>> N 5.289672 6.199382 10.052766 0 0 0 >>>>>>>>> N 1.126093 1.705938 10.052766 0 0 0 >>>>>>>>> N 5.289672 1.705938 10.052766 0 0 0 >>>>>>>>> W 1.126093 3.871912 10.000000 0 0 0 >>>>>>>>> W 5.289672 3.871912 10.000000 0 0 0 >>>>>>>>> W 1.126093 -0.621532 10.000000 0 0 0 >>>>>>>>> W 5.289672 -0.621532 10.000000 0 0 0 >>>>>>>>> C 3.206835 4.918476 16.276735 0 0 0 >>>>>>>>> H 2.573835 4.285476 16.909735 0 0 0 >>>>>>>>> H 3.839835 4.285476 15.643735 0 0 0 >>>>>>>>> H 2.573835 5.551476 15.643735 0 0 0 >>>>>>>>> H 3.839835 5.551476 16.909735 0 0 0 >>>>>>>>> >>>>>>>>> >>>>>>>>> >>>>>>>>> _______________________________________________ >>>>>>>> Quantum ESPRESSO is supported by MaX ( >>>>>>>> www.max-centre.eu/quantum-espresso) >>>>>>>> users mailing list [email protected] >>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>>> >>>>>>> _______________________________________________ >>>>>>> Quantum ESPRESSO is supported by MaX ( >>>>>>> www.max-centre.eu/quantum-espresso) >>>>>>> users mailing list [email protected] >>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users >>>>>> >>>>>>
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